GENERAL INFO
| Title: | /Orca TS4D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194835 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O4PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.253412 |
| Ru1 | N6 | 2.150827 |
| Ru1 | H64 | 1.837048 |
| Ru1 | C58 | 1.821685 |
| Ru1 | H60 | 1.646169 |
| P2 | C18 | 1.897463 |
| P2 | C31 | 1.889187 |
| P2 | C7 | 1.843861 |
| N3 | C45 | 1.505596 |
| N3 | C15 | 1.468382 |
| N3 | H44 | 1.015477 |
| O4 | C58 | 1.168773 |
| C5 | C12 | 1.384332 |
| C5 | C10 | 1.383144 |
| C5 | H59 | 1.082295 |
| N6 | C9 | 1.348170 |
| N6 | C14 | 1.342510 |
| C7 | C9 | 1.491887 |
| C7 | H61 | 1.095273 |
| C7 | H8 | 1.091344 |
| C9 | C10 | 1.387275 |
| C10 | H11 | 1.081397 |
| C12 | C14 | 1.385798 |
| C12 | H13 | 1.081707 |
| C14 | C15 | 1.497417 |
| C15 | H17 | 1.093228 |
| C15 | H16 | 1.092450 |
| C18 | C23 | 1.530546 |
| C18 | C19 | 1.526753 |
| C18 | C27 | 1.526000 |
| C19 | H20 | 1.092506 |
| C19 | H22 | 1.089160 |
| C19 | H21 | 1.088490 |
| C23 | H25 | 1.092057 |
| C23 | H24 | 1.090832 |
| C23 | H26 | 1.089563 |
| C27 | H29 | 1.092800 |
| C27 | H30 | 1.090581 |
| C27 | H28 | 1.088247 |
| C31 | C36 | 1.528611 |
| C31 | C32 | 1.526977 |
| C31 | C40 | 1.525980 |
| C32 | H34 | 1.092818 |
| C32 | H35 | 1.091222 |
| C32 | H33 | 1.089196 |
| C36 | H38 | 1.092604 |
| C36 | H37 | 1.089844 |
| C36 | H39 | 1.085729 |
| C40 | H42 | 1.092365 |
| C40 | H43 | 1.090398 |
| C40 | H41 | 1.088721 |
| C45 | C46 | 1.526232 |
| C45 | C50 | 1.519408 |
| C45 | C54 | 1.516005 |
| C46 | H47 | 1.091416 |
| C46 | H49 | 1.089516 |
| C46 | H48 | 1.089472 |
| C50 | H53 | 1.091730 |
| C50 | H52 | 1.089148 |
| C50 | H51 | 1.087803 |
| C54 | H55 | 1.091588 |
| C54 | H57 | 1.090186 |
| C54 | H56 | 1.090009 |
| O62 | C63 | 1.235583 |
| C63 | C65 | 1.518401 |
| C63 | O70 | 1.407627 |
| C65 | O68 | 1.404110 |
| C65 | H67 | 1.101568 |
| C65 | H66 | 1.087243 |
| O68 | H69 | 0.965437 |
| O70 | H71 | 0.968177 |
Solvation input
| CPCM Dielectric | -0.02675839Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1709.70208887 | Eh |
| Nuclear Repulsion | 4065.21071921 | Eh |
| Electronic Energy | -5774.91280808 | Eh |
| One Electron Energy | -10465.05224325 | Eh |
| Two Electron Energy | 4690.13943517 | Eh |
| Potential Energy | -3354.00817062 | Eh |
| Kinetic Energy | 1644.30608175 | Eh |
| Virial Ratio | 2.03977119 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.59100 | 23.46929 | -0.12172 |
| y | 33.96123 | -34.16767 | -0.20644 |
| z | 12.67226 | -8.63734 | 4.03491 |
| μ [Debye] | 10.27401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1709.70208887 | Eh |
| Final Single Point Energy | -1709.70208887 | |
| CPCM Dielectric | -0.02675839 | Eh |
| Nuclear Repulsion | 4065.21071921 | Eh |
Report data
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